(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol

C34H36N2O6S — CID 100822983

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
SMILESO=S(=O)(c1ccc(OC[C@@H](O)CN2CCc3ccccc32)cc1)c1ccc(OC[C@@H](O)CN2CCc3ccccc32)cc1
InChIInChI=1S/C34H36N2O6S/c37-27(21-35-19-17-25-5-1-3-7-33(25)35)23-41-29-9-13-31(14-10-29)43(39,40)32-15-11-30(12-16-32)42-24-28(38)22-36-20-18-26-6-2-4-8-34(26)36/h1-16,27-28,37-38H,17-24H2/t27-,28-/m0/s1
InChIKeySZUTYAVFJYFJSS-NSOVKSMOSA-N
MW600.74 g/mol
LogP4.12
Rot. Bonds12

About (2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol

(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol (PubChem CID 100822983) has the molecular formula C34H36N2O6S and a molecular weight of 600.74 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
PubChem CID100822983
Molecular FormulaC34H36N2O6S
Molecular Weight600.74 g/mol
Exact Mass600.23
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
SMILESO=S(=O)(c1ccc(OC[C@@H](O)CN2CCc3ccccc32)cc1)c1ccc(OC[C@@H](O)CN2CCc3ccccc32)cc1
InChIInChI=1S/C34H36N2O6S/c37-27(21-35-19-17-25-5-1-3-7-33(25)35)23-41-29-9-13-31(14-10-29)43(39,40)32-15-11-30(12-16-32)42-24-28(38)22-36-20-18-26-6-2-4-8-34(26)36/h1-16,27-28,37-38H,17-24H2/t27-,28-/m0/s1
InChIKeySZUTYAVFJYFJSS-NSOVKSMOSA-N
XLogP4.12
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.74
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol with MolForge

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Related Compounds

1-(2,3-dihydroindol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 3350158
1-(2,3-dihydroindol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138959492
1-(2,3-dihydroindol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 138959489
1-(2,3-dihydroindol-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 19133022
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3763167
1-(2,3-dihydroindol-1-yl)-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 138959504
1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one
CID 134787018
5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134787075
1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655995
1-(2,3-dihydroindol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138959543
1-[4-[(2R)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 94488286
1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride
CID 171138501

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol (CID 100822983) is (2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol is O=S(=O)(c1ccc(OC[C@@H](O)CN2CCc3ccccc32)cc1)c1ccc(OC[C@@H](O)CN2CCc3ccccc32)cc1.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol?
The InChIKey is SZUTYAVFJYFJSS-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H36N2O6S/c37-27(21-35-19-17-25-5-1-3-7-33(25)35)23-41-29-9-13-31(14-10-29)43(39,40)32-15-11-30(12-16-32)42-24-28(38)22-36-20-18-26-6-2-4-8-34(26)36/h1-16,27-28,37-38H,17-24H2/t27-,28-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol?
(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol has a molecular weight of 600.74 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol is sourced from PubChem (CID 100822983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).